REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1coe_1_A DATA FIRST_RESID 1 DATA SEQUENCE LEcHNQQSSQ TPTTTGcSGG ETNcYKKRWR DHRGYRTERG cGcPSVKNGI DATA SEQUENCE EINccTTDRc NN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 4.345 4.340 0.008 0.000 0.249 1 L C 0.000 176.881 176.870 0.018 0.000 1.165 1 L CA 0.000 54.847 54.840 0.011 0.000 0.813 1 L CB 0.000 42.067 42.059 0.013 0.000 0.961 2 E N 4.860 125.070 120.200 0.016 0.000 2.287 2 E HA 0.318 4.699 4.350 0.052 0.000 0.274 2 E C -2.396 174.216 176.600 0.020 0.000 0.896 2 E CA 0.023 56.444 56.400 0.035 0.000 0.788 2 E CB 3.283 33.007 29.700 0.041 0.000 1.244 2 E HN 0.116 8.479 8.360 0.004 0.000 0.408 3 c N 2.986 121.626 118.600 0.067 0.000 2.797 3 c HA 0.372 4.907 4.570 -0.060 0.000 0.306 3 c C -1.106 173.111 174.090 0.213 0.000 1.207 3 c CA -0.891 55.466 56.329 0.047 0.000 1.507 3 c CB 2.866 45.398 42.510 0.038 0.000 2.028 3 c HN 0.611 8.897 8.230 0.094 0.000 0.475 4 H N 2.769 121.840 119.070 0.001 0.000 2.508 4 H HA 0.187 4.810 4.556 0.001 -0.066 0.344 4 H C -1.048 174.279 175.328 -0.001 0.000 1.192 4 H CA -1.096 54.952 56.048 -0.001 0.000 1.290 4 H CB 2.771 32.530 29.762 -0.005 0.000 1.571 4 H HN -0.044 8.453 8.280 0.022 -0.203 0.555 5 N N 0.582 119.353 118.700 0.119 0.000 2.623 5 N HA 0.241 5.169 4.740 0.060 -0.152 0.256 5 N C -0.959 174.573 175.510 0.037 0.000 1.045 5 N CA -0.699 52.387 53.050 0.060 0.000 0.863 5 N CB 1.334 39.845 38.487 0.040 0.000 1.182 5 N HN -0.039 8.251 8.380 0.081 0.139 0.523 6 Q N 4.545 124.365 119.800 0.034 0.000 3.008 6 Q HA 0.175 4.706 4.340 0.014 -0.183 0.307 6 Q C -0.950 175.055 176.000 0.008 0.000 1.273 6 Q CA -2.087 53.727 55.803 0.018 0.000 1.091 6 Q CB -1.296 27.454 28.738 0.019 0.000 1.393 6 Q HN 0.332 8.624 8.270 0.037 0.000 0.521 7 Q N 2.976 122.783 119.800 0.011 0.000 2.362 7 Q HA -0.364 3.979 4.340 0.006 0.000 0.305 7 Q C 0.258 176.265 176.000 0.013 0.000 1.120 7 Q CA 1.123 56.933 55.803 0.011 0.000 1.011 7 Q CB -0.140 28.608 28.738 0.016 0.000 1.048 7 Q HN -0.364 7.864 8.270 0.014 0.049 0.386 8 S N 5.034 120.739 115.700 0.008 0.000 3.275 8 S HA -0.453 4.028 4.470 0.017 0.000 0.385 8 S C -0.666 173.949 174.600 0.024 0.000 0.887 8 S CA 0.414 58.630 58.200 0.026 0.000 1.346 8 S CB -0.821 62.416 63.200 0.061 0.000 0.955 8 S HN 0.066 8.372 8.310 -0.007 0.000 0.587 9 S N 1.701 117.407 115.700 0.009 0.000 4.158 9 S HA -0.630 3.842 4.470 0.003 0.000 0.538 9 S C 0.713 175.320 174.600 0.012 0.000 1.651 9 S CA 2.240 60.445 58.200 0.008 0.000 4.023 9 S CB -1.185 62.020 63.200 0.008 0.000 1.272 9 S HN 0.151 8.460 8.310 -0.002 0.000 0.455 10 Q N 1.648 121.458 119.800 0.016 0.000 2.475 10 Q HA -0.288 4.061 4.340 0.016 0.000 0.429 10 Q C -0.670 175.334 176.000 0.007 0.000 0.915 10 Q CA 2.486 58.298 55.803 0.015 0.000 0.986 10 Q CB -0.756 27.993 28.738 0.019 0.000 1.760 10 Q HN 0.181 8.463 8.270 0.020 0.000 0.998 11 T N -0.362 114.195 114.554 0.005 0.000 2.991 11 T HA 0.448 4.797 4.350 -0.003 0.000 0.303 11 T C -2.343 172.354 174.700 -0.005 0.000 1.015 11 T CA -2.462 59.637 62.100 -0.002 0.000 1.007 11 T CB 1.103 69.967 68.868 -0.006 0.000 1.034 11 T HN -0.521 7.724 8.240 0.007 0.000 0.446 12 P HA 0.193 4.618 4.420 0.008 0.000 0.281 12 P C -1.402 175.866 177.300 -0.052 0.000 1.252 12 P CA -0.582 62.513 63.100 -0.008 0.000 0.778 12 P CB 0.370 32.077 31.700 0.011 0.000 0.895 13 T N 2.357 116.876 114.554 -0.058 0.000 2.718 13 T HA 0.323 4.598 4.350 -0.125 0.000 0.267 13 T C -1.381 173.203 174.700 -0.193 0.000 0.957 13 T CA -1.996 60.040 62.100 -0.105 0.000 1.025 13 T CB 1.458 70.296 68.868 -0.049 0.000 1.355 13 T HN -0.090 8.007 8.240 -0.017 0.132 0.572 14 T N -1.567 112.888 114.554 -0.166 0.000 2.985 14 T HA 0.299 4.585 4.350 -0.107 0.000 0.315 14 T C -0.905 173.790 174.700 -0.008 0.000 1.001 14 T CA -0.710 61.302 62.100 -0.147 0.000 1.016 14 T CB 0.938 69.660 68.868 -0.244 0.000 0.993 14 T HN -0.052 8.121 8.240 -0.113 0.000 0.454 15 T N 6.721 121.307 114.554 0.053 0.000 3.066 15 T HA 0.174 4.542 4.350 0.030 0.000 0.318 15 T C -0.919 173.817 174.700 0.060 0.000 0.979 15 T CA -0.891 61.235 62.100 0.043 0.000 1.025 15 T CB 1.626 70.513 68.868 0.030 0.000 1.002 15 T HN 0.151 8.451 8.240 0.100 0.000 0.453 16 G N 3.458 112.290 108.800 0.054 0.000 2.557 16 G HA2 0.083 4.075 3.960 0.054 0.000 0.292 16 G HA3 0.083 4.069 3.960 0.045 0.000 0.292 16 G C -1.424 173.497 174.900 0.034 0.000 1.237 16 G CA -1.006 44.123 45.100 0.048 0.000 0.978 16 G HN -0.253 8.065 8.290 0.047 0.000 0.498 17 c N -0.247 118.371 118.600 0.029 0.000 2.345 17 c HA 0.253 4.837 4.570 0.023 0.000 0.370 17 c C -0.747 173.354 174.090 0.018 0.000 1.209 17 c CA -0.432 55.911 56.329 0.023 0.000 2.133 17 c CB 1.071 43.594 42.510 0.022 0.000 2.293 17 c HN 0.291 8.538 8.230 0.029 0.000 0.544 18 S N 0.553 116.261 115.700 0.014 0.000 2.669 18 S HA -0.008 4.469 4.470 0.010 0.000 0.266 18 S C -0.766 173.839 174.600 0.008 0.000 1.149 18 S CA 0.200 58.407 58.200 0.011 0.000 0.842 18 S CB 1.615 64.822 63.200 0.011 0.000 1.160 18 S HN 0.124 8.442 8.310 0.014 0.000 0.487 19 G N -0.648 108.156 108.800 0.007 0.000 2.221 19 G HA2 -0.261 3.702 3.960 0.005 0.000 0.265 19 G HA3 -0.261 3.702 3.960 0.005 0.000 0.265 19 G C 0.100 175.002 174.900 0.004 0.000 1.041 19 G CA 1.069 46.172 45.100 0.005 0.000 0.807 19 G HN 0.677 8.971 8.290 0.007 0.000 0.502 20 G N -2.117 106.685 108.800 0.004 0.000 2.207 20 G HA2 -0.270 3.691 3.960 0.002 0.000 0.216 20 G HA3 -0.270 3.691 3.960 0.001 0.000 0.216 20 G C -1.158 173.743 174.900 0.002 0.000 1.053 20 G CA -0.453 44.649 45.100 0.002 0.000 0.764 20 G HN -0.117 8.159 8.290 0.005 0.017 0.495 21 E N -1.136 119.067 120.200 0.005 0.000 2.278 21 E HA 0.173 4.525 4.350 0.002 0.000 0.272 21 E C -1.970 174.635 176.600 0.009 0.000 0.890 21 E CA -0.573 55.831 56.400 0.005 0.000 0.770 21 E CB 2.301 32.005 29.700 0.008 0.000 1.212 21 E HN -0.327 8.037 8.360 0.006 0.000 0.415 22 T N 2.566 117.125 114.554 0.008 0.000 4.076 22 T HA 0.160 4.518 4.350 0.014 0.000 0.222 22 T C -1.991 172.717 174.700 0.013 0.000 1.008 22 T CA -0.369 61.738 62.100 0.011 0.000 1.486 22 T CB -0.563 68.309 68.868 0.008 0.000 0.828 22 T HN 0.123 8.366 8.240 0.005 0.000 0.625 23 N N 2.247 120.957 118.700 0.018 0.000 2.397 23 N HA 0.221 4.978 4.740 0.027 0.000 0.291 23 N C -2.396 173.144 175.510 0.050 0.000 1.065 23 N CA -0.167 52.899 53.050 0.026 0.000 0.884 23 N CB 3.600 42.093 38.487 0.010 0.000 1.551 23 N HN -0.192 8.199 8.380 0.019 0.000 0.487 24 c N 2.706 121.346 118.600 0.067 0.000 2.364 24 c HA 0.774 5.614 4.570 0.089 -0.217 0.356 24 c C -0.770 173.433 174.090 0.188 0.000 1.201 24 c CA -0.759 55.625 56.329 0.091 0.000 2.227 24 c CB 1.414 43.952 42.510 0.047 0.000 2.387 24 c HN 0.448 8.712 8.230 0.056 0.000 0.546 25 Y N 1.973 122.266 120.300 -0.012 0.000 2.576 25 Y HA 0.268 4.910 4.550 -0.019 -0.103 0.346 25 Y C -2.145 173.729 175.900 -0.042 0.000 1.018 25 Y CA -1.586 56.502 58.100 -0.019 0.000 1.050 25 Y CB 4.834 43.292 38.460 -0.003 0.000 1.280 25 Y HN -0.069 8.318 8.280 0.179 0.000 0.474 26 K N 3.265 123.246 120.400 -0.699 0.000 2.701 26 K HA 0.320 4.438 4.320 -0.336 0.000 0.212 26 K C -1.854 174.292 176.600 -0.757 0.000 1.035 26 K CA -0.609 55.365 56.287 -0.521 0.000 1.048 26 K CB 1.268 33.569 32.500 -0.332 0.000 1.234 26 K HN 0.246 7.692 8.250 -1.340 0.000 0.540 27 K N 1.987 121.958 120.400 -0.715 0.000 2.203 27 K HA 0.963 5.027 4.320 -0.811 -0.230 0.251 27 K C -1.237 174.753 176.600 -1.016 0.000 0.944 27 K CA -2.059 53.710 56.287 -0.863 0.000 0.829 27 K CB 3.690 35.777 32.500 -0.689 0.000 1.125 27 K HN 0.480 8.430 8.250 -0.500 0.000 0.430 28 R N 2.079 121.792 120.500 -1.311 0.000 2.664 28 R HA 0.676 4.369 4.340 -1.312 -0.140 0.266 28 R C -2.751 172.986 176.300 -0.938 0.000 1.046 28 R CA 0.070 55.489 56.100 -1.135 0.000 0.885 28 R CB 4.249 34.260 30.300 -0.481 0.000 1.254 28 R HN 0.602 8.144 8.270 -1.212 0.000 0.465 29 W N 0.015 121.337 121.300 0.037 0.000 3.419 29 W HA 0.481 5.165 4.660 0.040 0.000 0.298 29 W C -3.184 173.387 176.519 0.087 0.000 1.260 29 W CA -0.387 56.987 57.345 0.049 0.000 1.199 29 W CB 2.721 32.205 29.460 0.041 0.000 1.349 29 W HN 0.565 8.513 8.180 -0.387 0.000 0.557 30 R N -0.190 120.505 120.500 0.325 0.000 2.500 30 R HA 0.363 4.919 4.340 0.361 0.000 0.299 30 R C -2.121 174.301 176.300 0.203 0.000 1.038 30 R CA -0.608 55.652 56.100 0.268 0.000 0.903 30 R CB 1.753 32.153 30.300 0.167 0.000 1.177 30 R HN 0.095 8.536 8.270 0.284 0.000 0.455 31 D N 0.860 121.380 120.400 0.200 0.000 2.614 31 D HA 0.017 4.743 4.640 0.142 0.000 0.264 31 D C -1.490 174.906 176.300 0.160 0.000 1.092 31 D CA -1.769 52.324 54.000 0.155 0.000 1.071 31 D CB 2.086 42.959 40.800 0.121 0.000 1.443 31 D HN 0.131 8.540 8.370 0.243 0.107 0.528 32 H N 0.063 119.174 119.070 0.069 0.000 3.286 32 H HA -0.225 4.367 4.556 0.060 0.000 0.245 32 H C 0.038 175.411 175.328 0.076 0.000 0.932 32 H CA 2.199 58.284 56.048 0.061 0.000 1.407 32 H CB -0.038 29.746 29.762 0.037 0.000 1.540 32 H HN 0.230 8.654 8.280 0.240 0.000 0.516 33 R N 3.346 123.758 120.500 -0.146 0.000 3.209 33 R HA -0.336 4.028 4.340 0.039 0.000 0.252 33 R C -1.117 175.227 176.300 0.073 0.000 0.958 33 R CA 0.706 56.794 56.100 -0.020 0.000 0.651 33 R CB -2.293 27.968 30.300 -0.065 0.000 1.142 33 R HN 0.118 8.266 8.270 -0.204 0.000 0.441 34 G N -3.309 105.573 108.800 0.137 0.000 5.312 34 G HA2 0.073 4.023 3.960 -0.018 0.000 0.204 34 G HA3 0.073 4.060 3.960 0.044 0.000 0.204 34 G C -2.463 172.510 174.900 0.121 0.000 1.097 34 G CA 0.142 45.278 45.100 0.060 0.000 0.621 34 G HN -0.429 8.002 8.290 0.234 0.000 0.290 35 Y N -1.775 118.574 120.300 0.081 0.000 2.341 35 Y HA 0.527 5.388 4.550 0.209 -0.186 0.340 35 Y C -1.811 174.199 175.900 0.183 0.000 0.997 35 Y CA -2.918 55.268 58.100 0.144 0.000 1.149 35 Y CB 0.314 38.823 38.460 0.082 0.000 1.171 35 Y HN -0.704 7.718 8.280 0.235 0.000 0.494 36 R N 3.259 123.920 120.500 0.268 0.000 2.817 36 R HA 0.386 4.695 4.340 -0.052 0.000 0.268 36 R C -2.138 174.269 176.300 0.178 0.000 1.027 36 R CA -0.934 55.274 56.100 0.181 0.000 0.928 36 R CB 4.030 34.489 30.300 0.264 0.000 1.228 36 R HN 0.321 8.945 8.270 0.591 0.000 0.469 37 T N -2.408 112.183 114.554 0.062 0.000 3.097 37 T HA 0.487 4.737 4.350 -0.372 -0.123 0.332 37 T C -1.576 173.092 174.700 -0.052 0.000 1.269 37 T CA -1.112 60.914 62.100 -0.124 0.000 1.076 37 T CB 2.923 71.728 68.868 -0.104 0.000 1.209 37 T HN -0.006 8.281 8.240 0.078 0.000 0.474 38 E N 4.615 124.751 120.200 -0.106 0.000 2.321 38 E HA 0.314 4.665 4.350 0.001 0.000 0.278 38 E C -2.160 174.409 176.600 -0.050 0.000 0.902 38 E CA -1.138 55.254 56.400 -0.014 0.000 0.758 38 E CB 3.520 33.273 29.700 0.089 0.000 1.213 38 E HN 0.614 8.821 8.360 -0.254 0.000 0.426 39 R N 5.077 125.567 120.500 -0.017 0.000 2.687 39 R HA 0.477 4.984 4.340 -0.035 -0.188 0.264 39 R C -1.417 174.903 176.300 0.034 0.000 1.715 39 R CA -1.083 55.004 56.100 -0.021 0.000 1.633 39 R CB 0.124 30.387 30.300 -0.061 0.000 1.353 39 R HN 0.234 8.506 8.270 0.003 0.000 0.653 40 G N 0.771 109.616 108.800 0.074 0.000 2.542 40 G HA2 0.155 4.151 3.960 0.061 0.000 0.208 40 G HA3 0.155 4.155 3.960 0.067 0.000 0.208 40 G C -2.025 172.927 174.900 0.088 0.000 1.976 40 G CA -0.576 44.567 45.100 0.072 0.000 0.722 40 G HN 0.015 8.368 8.290 0.104 0.000 0.798 41 c N 1.247 119.900 118.600 0.088 0.000 2.455 41 c HA 0.995 5.836 4.570 0.080 -0.223 0.320 41 c C -0.006 174.123 174.090 0.065 0.000 1.226 41 c CA -0.529 55.844 56.329 0.073 0.000 1.569 41 c CB 0.876 43.411 42.510 0.042 0.000 2.200 41 c HN 0.187 8.467 8.230 0.083 0.000 0.491 42 G N 3.504 112.324 108.800 0.033 0.000 2.336 42 G HA2 0.009 3.893 3.960 -0.126 0.000 0.286 42 G HA3 0.009 3.854 3.960 -0.191 0.000 0.286 42 G C -2.805 171.923 174.900 -0.286 0.000 1.269 42 G CA 0.577 45.593 45.100 -0.141 0.000 0.873 42 G HN -0.064 8.152 8.290 0.056 0.108 0.494 43 c N -3.406 114.771 118.600 -0.705 0.000 5.714 43 c HA 0.131 4.429 4.570 -0.453 0.000 0.274 43 c C -2.172 171.619 174.090 -0.498 0.000 0.571 43 c CA 1.031 57.045 56.329 -0.525 0.000 2.324 43 c CB -0.243 42.175 42.510 -0.153 0.000 1.737 43 c HN 0.080 7.792 8.230 -0.862 0.000 0.315 44 P HA 0.084 4.439 4.420 -0.109 0.000 0.279 44 P C -1.690 175.504 177.300 -0.177 0.000 1.318 44 P CA 0.770 63.763 63.100 -0.178 0.000 0.819 44 P CB -1.367 30.266 31.700 -0.111 0.000 0.927 45 S N 2.466 118.122 115.700 -0.072 0.000 2.586 45 S HA 0.009 4.510 4.470 0.052 0.000 0.187 45 S C -2.058 172.671 174.600 0.215 0.000 0.635 45 S CA 0.547 58.783 58.200 0.059 0.000 0.799 45 S CB 0.654 63.892 63.200 0.063 0.000 1.394 45 S HN -0.195 8.099 8.310 -0.027 0.000 0.467 46 V N 3.687 123.699 119.914 0.163 0.000 3.159 46 V HA 0.377 4.655 4.120 0.263 0.000 0.308 46 V C -2.305 173.871 176.094 0.136 0.000 1.190 46 V CA -0.993 61.419 62.300 0.187 0.000 1.037 46 V CB 2.963 34.874 31.823 0.146 0.000 1.060 46 V HN -0.077 8.175 8.190 0.103 0.000 0.437 47 K N 1.874 122.354 120.400 0.134 0.000 1.731 47 K HA 0.262 4.625 4.320 0.071 0.000 0.306 47 K C -1.657 174.993 176.600 0.083 0.000 0.908 47 K CA -0.445 55.899 56.287 0.095 0.000 0.436 47 K CB 1.516 34.073 32.500 0.095 0.000 3.321 47 K HN 0.227 8.568 8.250 0.151 0.000 1.185 48 N N -0.425 118.323 118.700 0.081 0.000 2.572 48 N HA 0.125 4.904 4.740 0.065 0.000 0.287 48 N C -0.133 175.420 175.510 0.072 0.000 1.136 48 N CA 0.568 53.658 53.050 0.066 0.000 0.900 48 N CB 0.411 38.926 38.487 0.047 0.000 1.484 48 N HN 0.129 8.559 8.380 0.085 0.000 0.526 49 G N 3.643 112.487 108.800 0.073 0.000 2.424 49 G HA2 -0.279 3.716 3.960 0.058 0.000 0.207 49 G HA3 -0.279 3.726 3.960 0.075 0.000 0.207 49 G C -0.260 174.700 174.900 0.101 0.000 1.061 49 G CA -0.249 44.896 45.100 0.075 0.000 0.657 49 G HN 0.159 8.489 8.290 0.068 0.000 0.508 50 I N -2.209 118.452 120.570 0.151 0.000 3.473 50 I HA -0.104 4.201 4.170 0.226 0.000 0.251 50 I C -1.310 174.871 176.117 0.107 0.000 1.240 50 I CA -0.448 60.984 61.300 0.221 0.000 1.030 50 I CB 0.520 38.786 38.000 0.444 0.000 1.541 50 I HN -0.565 7.664 8.210 0.151 0.072 0.805 51 E N 1.515 121.724 120.200 0.015 0.000 2.165 51 E HA 0.312 4.631 4.350 -0.052 0.000 0.266 51 E C -2.003 174.467 176.600 -0.217 0.000 0.889 51 E CA -1.237 55.101 56.400 -0.104 0.000 0.756 51 E CB 2.703 32.311 29.700 -0.154 0.000 1.131 51 E HN -0.190 8.177 8.360 0.012 0.000 0.411 52 I N 0.353 120.824 120.570 -0.165 0.000 2.722 52 I HA 0.737 4.788 4.170 -0.537 -0.203 0.295 52 I C -1.712 174.255 176.117 -0.251 0.000 1.161 52 I CA -2.704 58.427 61.300 -0.282 0.000 1.032 52 I CB 2.657 40.659 38.000 0.004 0.000 1.244 52 I HN 0.178 8.332 8.210 -0.093 0.000 0.421 53 N N 3.884 122.320 118.700 -0.440 0.000 2.542 53 N HA 0.147 4.842 4.740 -0.074 0.000 0.288 53 N C -2.120 173.296 175.510 -0.156 0.000 1.115 53 N CA 0.571 53.499 53.050 -0.203 0.000 0.924 53 N CB 3.460 41.843 38.487 -0.173 0.000 1.526 53 N HN -0.096 7.676 8.380 -0.860 0.093 0.515 54 c N 3.133 121.793 118.600 0.099 0.000 2.365 54 c HA 0.451 5.360 4.570 0.341 -0.134 0.351 54 c C -0.840 173.307 174.090 0.096 0.000 1.240 54 c CA -0.332 56.142 56.329 0.242 0.000 2.062 54 c CB -0.282 42.415 42.510 0.311 0.000 2.387 54 c HN 0.274 8.572 8.230 0.115 0.000 0.537 55 c N 5.699 124.346 118.600 0.079 0.000 3.173 55 c HA 0.249 4.836 4.570 0.028 0.000 0.310 55 c C -2.204 171.903 174.090 0.029 0.000 1.306 55 c CA -0.113 56.235 56.329 0.032 0.000 1.426 55 c CB 3.074 45.585 42.510 0.001 0.000 1.800 55 c HN 0.780 8.969 8.230 0.110 0.107 0.470 56 T N -0.725 113.837 114.554 0.013 0.000 4.242 56 T HA 0.186 4.542 4.350 0.009 0.000 0.288 56 T C -1.085 173.614 174.700 -0.001 0.000 0.931 56 T CA 0.747 62.853 62.100 0.009 0.000 1.071 56 T CB -0.552 68.325 68.868 0.015 0.000 1.054 56 T HN 0.177 8.421 8.240 0.008 0.000 0.481 57 T N -0.537 114.012 114.554 -0.009 0.000 3.242 57 T HA 0.110 4.455 4.350 -0.008 0.000 0.253 57 T C -1.091 173.597 174.700 -0.021 0.000 0.946 57 T CA -0.645 61.447 62.100 -0.013 0.000 0.944 57 T CB 0.472 69.331 68.868 -0.015 0.000 1.122 57 T HN -0.622 7.611 8.240 -0.012 0.000 0.546 58 D N 0.225 120.613 120.400 -0.021 0.000 4.543 58 D HA -0.383 4.244 4.640 -0.023 0.000 0.236 58 D C -0.543 175.725 176.300 -0.054 0.000 1.047 58 D CA 1.317 55.300 54.000 -0.028 0.000 1.254 58 D CB -0.670 40.119 40.800 -0.018 0.000 0.762 58 D HN -0.371 7.910 8.370 -0.014 0.080 0.381 59 R N -1.240 119.208 120.500 -0.087 0.000 3.055 59 R HA -0.472 3.717 4.340 -0.252 0.000 0.265 59 R C -1.519 174.707 176.300 -0.124 0.000 0.947 59 R CA 1.217 57.220 56.100 -0.161 0.000 0.652 59 R CB -1.764 28.446 30.300 -0.151 0.000 1.367 59 R HN 0.166 8.392 8.270 -0.073 0.000 0.441 60 c N 1.695 120.234 118.600 -0.101 0.000 2.849 60 c HA 0.226 4.754 4.570 -0.070 0.000 0.271 60 c C -1.298 172.748 174.090 -0.074 0.000 1.519 60 c CA -1.327 54.959 56.329 -0.072 0.000 1.783 60 c CB -0.452 42.033 42.510 -0.042 0.000 2.869 60 c HN 0.542 8.713 8.230 -0.098 0.000 0.527 61 N N 0.219 118.859 118.700 -0.100 0.000 2.320 61 N HA -0.023 4.676 4.740 -0.069 0.000 0.237 61 N C -1.919 173.548 175.510 -0.071 0.000 1.129 61 N CA -0.404 52.599 53.050 -0.078 0.000 0.854 61 N CB 0.078 38.527 38.487 -0.063 0.000 1.083 61 N HN 0.284 8.517 8.380 -0.144 0.061 0.504 62 N N 0.000 118.657 118.700 -0.072 0.000 0.000 62 N HA 0.000 4.716 4.740 -0.040 0.000 0.000 62 N CA 0.000 53.019 53.050 -0.052 0.000 0.000 62 N CB 0.000 38.456 38.487 -0.052 0.000 0.000 62 N HN 0.000 8.248 8.380 -0.077 0.086 0.000